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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:39 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029481

Secondary Accession Numbers

HMDB29481

Metabolite Identification

Common Name

Isosakuranin

Description

Isosakuranin belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Isosakuranin has been detected, but not quantified in, fruits. This could make isosakuranin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isosakuranin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210512D          

 32 35  0  0  0  0            999 V2000
   -1.0712    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0029481
     RDKit          3D
Isosakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6787    2.7726    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    2.4799   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.3124   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    1.0121   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.1317   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -1.0273   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -2.2476   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -2.8165    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.8397    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.3481    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.4352    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.9618    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -0.8431    2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.5981    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.6960   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.3545   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.1383   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.7086   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.3338    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -1.3323    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624   -0.8549    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    1.0052   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    1.3933    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    2.0226   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    3.2097   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.4933   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.4232   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.1735   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.5403   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -2.0187   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.7320    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.4366    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    1.9658    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.6897    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.9959    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.7011   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.3766   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -3.0257   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -3.0724    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -3.7290    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.0408    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.2360    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.2473    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2021    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -1.3191   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -2.3285    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.2859    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    0.9255   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    1.1058    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.1149    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    3.6833   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.2323   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2266   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.2820   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.3408    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.6454    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
M  END


  Mrv0541 02241210512D          

 32 35  0  0  0  0            999 V2000
   -1.0712    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6435    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029481

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3

> <INCHI_KEY>
KEEWIHDTSNESJZ-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84483820602177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
0.7129340130000004

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201194543632147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.837158376931225

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437586574

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
107.91649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029481
     RDKit          3D
Isosakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6787    2.7726    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    2.4799   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.3124   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    1.0121   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.1317   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -1.0273   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -2.2476   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -2.8165    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.8397    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.3481    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.4352    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.9618    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -0.8431    2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.5981    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.6960   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.3545   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.1383   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.7086   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.3338    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -1.3323    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624   -0.8549    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    1.0052   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    1.3933    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    2.0226   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    3.2097   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.4933   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.4232   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.1735   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.5403   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -2.0187   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.7320    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.4366    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    1.9658    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.6897    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.9959    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.7011   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.3766   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -3.0257   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -3.0724    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -3.7290    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.0408    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.2360    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.2473    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2021    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -1.3191   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -2.3285    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.2859    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    0.9255   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    1.1058    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.1149    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    3.6833   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.2323   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2266   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.2820   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.3408    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.6454    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.000   1.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667   1.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.668   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.667  -1.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.000  -0.384   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.000  -1.154   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.334  -0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.334   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.000   1.926   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.000   3.466   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.667   3.466   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.669  -1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.669  -2.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.001  -3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.336  -2.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.336  -1.156   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.001  -0.384   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.334  -1.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.669  -0.386   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.001  -1.156   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.336  -0.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.668  -1.156   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.003  -0.386   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -3.334   1.924   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.669   1.154   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.001   1.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.336   1.154   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.668   1.924   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.001   3.464   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.668  -3.466   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.003  -2.696   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5   19                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19    6   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   20   25   27                                                  
CONECT   27   26   28   30                                                  
CONECT   28   22   27   29                                                  
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   16   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0029481
HETATM    1  C1  UNL     1       7.679   2.773   0.267  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.824   2.480  -0.795  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.054   1.312  -0.777  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.205   1.012  -1.822  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.439  -0.132  -1.823  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.498  -1.027  -0.764  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.687  -2.248  -0.776  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.592  -2.817   0.620  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.790  -1.840   1.411  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.126  -1.348   2.489  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.489  -1.435   0.844  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.445  -0.962   1.597  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.568  -0.843   2.954  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.761  -0.598   0.964  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.946  -0.696  -0.390  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.096  -0.355  -1.039  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.281   0.138  -0.554  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.383  -0.709  -0.776  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.349  -0.334   0.157  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.468  -1.332   0.267  1.00  0.00           C  
HETATM   21  O6  UNL     1      -7.362  -0.855   1.219  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.905   1.005  -0.255  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.991   1.393   0.505  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.774   2.023  -0.179  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.213   3.210  -0.716  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.674   1.493  -1.096  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.221   1.423  -2.370  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.111  -1.173  -1.130  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.318  -1.540  -0.521  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.377  -2.019  -1.270  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.338  -0.732   0.271  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.119   0.437   0.271  1.00  0.00           C  
HETATM   33  H1  UNL     1       8.386   1.966   0.483  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.257   3.690   0.021  1.00  0.00           H  
HETATM   35  H3  UNL     1       7.121   2.996   1.219  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.149   1.701  -2.654  1.00  0.00           H  
HETATM   37  H5  UNL     1       3.772  -0.377  -2.634  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.127  -3.026  -1.470  1.00  0.00           H  
HETATM   39  H7  UNL     1       4.556  -3.072   1.046  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.922  -3.729   0.533  1.00  0.00           H  
HETATM   41  H9  UNL     1       1.278  -1.041   3.564  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.537  -0.236   1.600  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.210   0.247   0.548  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.815  -0.202   1.128  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.012  -1.319  -0.710  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.134  -2.328   0.558  1.00  0.00           H  
HETATM   47  H15 UNL     1      -8.252  -1.286   1.158  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.164   0.926  -1.349  1.00  0.00           H  
HETATM   49  H17 UNL     1      -7.810   1.106   0.023  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.405   2.115   0.872  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.867   3.683  -0.175  1.00  0.00           H  
HETATM   52  H20 UNL     1      -2.845   2.232  -1.020  1.00  0.00           H  
HETATM   53  H21 UNL     1      -4.051   2.227  -2.907  1.00  0.00           H  
HETATM   54  H22 UNL     1       0.044  -1.282  -2.215  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.480  -1.341   1.143  1.00  0.00           H  
HETATM   56  H24 UNL     1       6.776   0.645   1.104  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8   30   38
CONECT    8    9   39   40
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   41
CONECT   14   15   15   42
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   43
CONECT   18   19
CONECT   19   20   22   44
CONECT   20   21   45   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   26   50
CONECT   25   51
CONECT   26   27   52
CONECT   27   53
CONECT   28   29   29   54
CONECT   29   30
CONECT   31   32   32   55
CONECT   32   56
END

HMDB0029481
     RDKit          3D
Isosakuranin
 56 59  0  0  0  0  0  0  0  0999 V2000
    7.6787    2.7726    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8235    2.4799   -0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.3124   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    1.0121   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.1317   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -1.0273   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -2.2476   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -2.8165    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -1.8397    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -1.3481    2.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.4352    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -0.9618    1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5676   -0.8431    2.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.5981    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -0.6960   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -0.3545   -1.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    0.1383   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828   -0.7086   -0.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -0.3338    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4679   -1.3323    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3624   -0.8549    1.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    1.0052   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    1.3933    0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    2.0226   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2126    3.2097   -0.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737    1.4933   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    1.4232   -2.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109   -1.1735   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -1.5403   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765   -2.0187   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3382   -0.7320    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.4366    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3862    1.9658    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.6897    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.9959    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    1.7011   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -0.3766   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -3.0257   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -3.0724    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -3.7290    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.0408    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -0.2360    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.2473    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2021    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122   -1.3191   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -2.3285    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2516   -1.2859    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1644    0.9255   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101    1.1058    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.1149    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8669    3.6833   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    2.2323   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0513    2.2266   -2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.2820   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -1.3408    1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7761    0.6454    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-Poncirenin	HMDB
Poncirenin	HMDB

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

491-69-0

SMILES

COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O

InChI Identifier

InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3

InChI Key

KEEWIHDTSNESJZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	214 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.02 g/L	ALOGPS
logP	0.47	ALOGPS
logP	0.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	44.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	206.615	31661259
DarkChem	[M-H]-	199.632	31661259
DeepCCS	[M+H]+	199.415	30932474
DeepCCS	[M-H]-	197.057	30932474
DeepCCS	[M-2H]-	230.388	30932474
DeepCCS	[M+Na]+	205.616	30932474
AllCCS	[M+H]+	206.3	32859911
AllCCS	[M+H-H2O]+	204.0	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	209.0	32859911
AllCCS	[M-H]-	201.8	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isosakuranin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4702.1	Standard polar	33892256
Isosakuranin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	3962.8	Standard non polar	33892256
Isosakuranin	COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O	4189.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isosakuranin,1TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4105.0	Semi standard non polar	33892256
Isosakuranin,1TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	4049.0	Semi standard non polar	33892256
Isosakuranin,1TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4062.8	Semi standard non polar	33892256
Isosakuranin,1TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	4048.5	Semi standard non polar	33892256
Isosakuranin,1TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4094.5	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	4017.1	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3978.7	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	3977.2	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	4000.9	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3981.8	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3983.5	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3941.6	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3946.1	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3985.5	Semi standard non polar	33892256
Isosakuranin,2TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3954.4	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3910.5	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3898.1	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3911.6	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3905.6	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	3909.4	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	3910.5	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3900.9	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3899.3	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3896.6	Semi standard non polar	33892256
Isosakuranin,3TMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3886.2	Semi standard non polar	33892256
Isosakuranin,4TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	3872.9	Semi standard non polar	33892256
Isosakuranin,4TMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3883.0	Semi standard non polar	33892256
Isosakuranin,4TMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3872.5	Semi standard non polar	33892256
Isosakuranin,4TMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	3867.1	Semi standard non polar	33892256
Isosakuranin,4TMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3865.8	Semi standard non polar	33892256
Isosakuranin,5TMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	3848.4	Semi standard non polar	33892256
Isosakuranin,1TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O2)C=C1	4347.8	Semi standard non polar	33892256
Isosakuranin,1TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4342.7	Semi standard non polar	33892256
Isosakuranin,1TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4354.0	Semi standard non polar	33892256
Isosakuranin,1TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4344.3	Semi standard non polar	33892256
Isosakuranin,1TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4363.9	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4513.0	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4516.5	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	4481.9	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4504.2	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4493.7	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4528.8	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4491.0	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4498.2	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4528.2	Semi standard non polar	33892256
Isosakuranin,2TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4508.4	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #1	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4642.1	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #10	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4651.6	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #2	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4646.3	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #3	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4636.9	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #4	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	4642.2	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #5	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4661.0	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #6	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4640.2	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #7	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4639.4	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #8	COC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	4644.6	Semi standard non polar	33892256
Isosakuranin,3TBDMS,isomer #9	COC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4622.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isosakuranin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a9-9314400000-dc7d7097bd54cbf8e8b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosakuranin GC-MS (3 TMS) - 70eV, Positive	splash10-0f6t-3132029000-eb7a872b170ec21435ae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isosakuranin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-882bca1db2a722caca30	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-76254d826a5c69c4f88a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-0a4r-0900000000-be8adaf5843bd1f00dca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-0a4r-0920000000-02eef09c1de0afd9f9ec	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-52054424b425b99a9610	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-01p9-0980000000-e00546511431edc95095	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-2c9e839b3b7f47738bda	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000b-0040900000-cc9de675090dcd348a41	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-311424fa1b8ca80ae7e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0190000000-ca470e4b5f51f9c4127d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0091000000-ae2bad292d4bc110e7a7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-80fc32fd9a619399b74e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-01p9-0970000000-4861eeb856c8508af745	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0091200000-fd6e52372d8964dc31cc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0090000000-3fc275ce6b88238ee82b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-0a4r-0910000000-7e1fe560bb1a9240e659	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000j-0091500000-b35cebbee10f552e07ae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0690000000-5b0bc70d0a846363036f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Isosakuranin LC-ESI-TOF , negative-QTOF	splash10-000i-0190000000-0ed7842e73fc2307685a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 10V, Positive-QTOF	splash10-00lj-0290600000-916f5465bf76f459ade5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 20V, Positive-QTOF	splash10-000i-0390000000-02be666d0ad52cd25e19	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 40V, Positive-QTOF	splash10-0fri-0980000000-50569d9b1584d52523f5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 10V, Negative-QTOF	splash10-000b-1260900000-d2f408da1ecf679e98fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 20V, Negative-QTOF	splash10-00kr-1190100000-5315a115973a18c1bd28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isosakuranin 40V, Negative-QTOF	splash10-014r-2390000000-6a6841029b186f9771df	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000611

KNApSAcK ID

C00008435

Chemspider ID

26504143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12304405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isosakuranin (HMDB0029481)

MOL for HMDB0029481 (Isosakuranin)

3D MOL for HMDB0029481 (Isosakuranin)

3D SDF for HMDB0029481 (Isosakuranin)

3D-SDF for HMDB0029481 (Isosakuranin)

PDB for HMDB0029481 (Isosakuranin)

3D PDB for HMDB0029481 (Isosakuranin)

SMILES for HMDB0029481 (Isosakuranin)

INCHI for HMDB0029481 (Isosakuranin)

Structure for HMDB0029481 (Isosakuranin)

3D Structure for HMDB0029481 (Isosakuranin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra